(3E)-3-[(7-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione

• ChemBase ID: 225080
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: N1C(=O)/C(=C/c2c3c([nH]c2)c(OC)ccc3)/CC1=O
• Canonical SMILES: COc1cccc2c1[nH]cc2/C=C/1\CC(=O)NC1=O
• InChI: InChI=1S/C14H12N2O3/c1-19-11-4-2-3-10-9(7-15-13(10)11)5-8-6-12(17)16-14(8)18/h2-5,7,15H,6H2,1H3,(H,16,17,18)/b8-5+
• InChIKey: KJBKSZMNHZVBHG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(7-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione
• IUPAC Traditional name: (3E)-3-[(7-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164280990
• PubChem CID: 56723662

CALCULATED PROPERTIES

• Acid pKa: 9.8701725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0020474
• LogD (pH = 7.4): 1.000614
• Log P: 1.0020658
• Molar Refractivity: 69.9775 cm^3
• Polarizability: 27.64089 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds